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BDBM606361

E3L029758
Internal ID: BDB029758
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029758/BDB029758.sdf
Basic Properties
Compound ID
E3L029758
Internal ID
BDB029758
Molecular formula
C15H16ClFN4O3S
Molecular weight
386.836000
Exact mass
386.061567
XLogP
1.9963
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
NETCHASBARNTOP-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCC3)c2)c1
Aliases
BDBM606361 (preferred) 3-chloro-N'-cyclobutylsulfonyl-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606361 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606361 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606361 Open - 10.7270/Q28G8QTD
PubChem CID168474130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029758/BDB029758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029758/BDB029758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029758/BDB029758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029758/BDB029758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029758/BDB029758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606361 IC50 75000 nM Low DOI: 10.7270/Q28G8QTD 1